AMBER Archive (2009)

Subject: Re: [AMBER] Regarding rigid bond

From: Adrian Roitberg (roitberg_at_qtp.ufl.edu)
Date: Tue Dec 01 2009 - 11:40:30 CST

Using belly for many molecules will not only keep them internally rigid,
but their relative orientations will also be stuck. I would not do that.

A suggestion is to 'shake' all bonds as carlos said, by I would try ot
use a large bond constant for the intermolecular bond of the molecules
you want rigid.

Do not overdue it, or otherwise the integrator will sufer.

Adrian

Bill Ross wrote:
>> the only option is to constrain all bonds.
>
> The only way I know how to do this is by the belly option, which
> holds the atoms fixed in space.
>
> Bill
>
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-- 
                            Dr. Adrian E. Roitberg
                              Associate Professor
                             Quantum Theory Project
                            Department of Chemistry

                  Senior Editor. Journal of Physical Chemistry
                           American Chemical Society

University of Florida                         PHONE 352 392-6972
P.O. Box 118435                               FAX   352 392-8722
Gainesville, FL 32611-8435                    Email adrian_at_qtp.ufl.edu

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